Compounds

Type:
Small molecule

AlogP:
7.25

Polar Surface Area:
50.36

HBA:
2

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4103285

Name:
1-(3,4-Dicyanophenyl)-3-((1,4-trans)-4-(4-(trifluo
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Mol. Formula:
C22H19F3N4O2

M.W.:
428.41

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
97.94

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4093091

Name:
1-((1,4-trans)-4-(3-(Trifluoromethyl)phenoxy)cyclo
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Mol. Formula:
C22H19F6N3O2

M.W.:
471.40

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4087831

Name:
1-(4-Cyanophenyl)-3-((1,4-trans)-4-(4-(trifluorome
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Mol. Formula:
C21H20F3N3O2

M.W.:
403.40

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4086884

Name:
1-(3-Cyano-5-(trifluoromethyl)phenyl)-3-((1,4-tran
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Mol. Formula:
C22H19F6N3O2

M.W.:
471.40

23 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4073219

Name:
1-((3-(Trifluoromethoxy)phenyl)-3-(1,4-trans)-4-(4
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Mol. Formula:
C21H20F6N2O3

M.W.:
462.39

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
59.59

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4072522

Name:
1-(3-(Trifluoromethyl)phenyl)-3-((1,4-trans)-4-((5
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Cas Number:
1678532-62-1

Mol. Formula:
C20H19F6N3O2

M.W.:
447.38

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
63.25

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4072326

Name:
1-((1,4-trans)-4-(4-Cyanophenoxy)cyclohexyl)-3-(3-
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Mol. Formula:
C21H20F3N3O2

M.W.:
403.40

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4060526

Name:
2-(((1,4-trans)-4-(3-(3-(Trifluoromethoxy)phenyl)u
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Mol. Formula:
C22H21F6N3O4

M.W.:
505.42

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
102.68

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4059489

Name:
1-((1,4-trans)-4-(4-Cyanophenoxy)cyclohexyl)-3-(4-
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Mol. Formula:
C21H20N4O2

M.W.:
360.42

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
97.94

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4082730

Name:
1-(4-(4-(Trifluoromethyl)phenoxy)phenyl)-3-(3-(tri
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Mol. Formula:
C21H14F6N2O2

M.W.:
440.34

Type:
Small molecule

AlogP:
7.16

Polar Surface Area:
50.36

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4082416

Name:
2-((1,4-trans)-4-(3-(3-(Trifluoromethoxy)phenyl)ur
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Mol. Formula:
C22H21F6N3O4

M.W.:
505.42

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
102.68

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4081864

Name:
N-(5-(Trifluoromethyl)-2-(((1,4-trans)-4-(3-(3-(tr
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Mol. Formula:
C23H23F6N3O3

M.W.:
503.44

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
79.46

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4079023

Name:
1-(3,5-Dicyanophenyl)-3-((1,4-trans)-4-(4-(trifluo
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Mol. Formula:
C22H19F3N4O2

M.W.:
428.41

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
97.94

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4078387

Name:
5-(Trifluoromethyl)-2-(((1,4-trans)-4-(3-(3-(trifl
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Mol. Formula:
C22H21F6N3O3

M.W.:
489.42

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
93.45

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4077629

Name:
2-(Trifluoromethyl)-5-(((1,4-trans)-4-(3-(3-(trifl
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Mol. Formula:
C22H21F6N3O3

M.W.:
489.42

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
93.45

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4077121

Name:
1-((1,4-trans)-4-(4-(Trifluoromethoxy)phenoxy)-cyc
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Mol. Formula:
C21H20F6N2O4

M.W.:
478.39

Type:
Small molecule

AlogP:
6.00

Polar Surface Area:
68.82

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4068373

Name:
N-(2-(((1,4-trans)-4-(3-(3-(Trifluoromethoxy)pheny
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Mol. Formula:
C23H23F6N3O4

M.W.:
519.44

Type:
Small molecule

AlogP:
6.07

Polar Surface Area:
88.69

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4068151

Name:
1-(3-Cyanophenyl)-3-((1,4-trans)-4-(4-(trifluorome
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Mol. Formula:
C21H20F3N3O2

M.W.:
403.40

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
74.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4066485

Name:
1-(1,4-trans)-4-((2-Nitro-4-(trifluoromethyl)pheno
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Mol. Formula:
C21H19F6N3O4

M.W.:
491.39